N-[(3R,5S)-1-(cyclopentylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 555460
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@@H]1C[C@H](N(C1)CC1CCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C19H30N4O3/c1-4-20-18(24)16-9-15(11-23(16)10-14-7-5-6-8-14)22-19(25)17-12(2)21-13(3)26-17/h14-16H,4-11H2,1-3H3,(H,20,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: YJRQFKKRPIUEGK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(cyclopentylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(cyclopentylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: (4R)-1-(cyclopentylmethyl)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.016169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.775109
• LogD (pH = 7.4): -0.118521236
• Log P: 0.26393157
• 摩尔折射率: 98.6793 cm^3
• 极化性: 37.93745 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.18
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6